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Journal of Materials Science and Nanotechnology | Volume 2
October 29-30, 2018 | London, UK
Nanomaterials and Nanotechnology
International Conference on
Predictive modelling of low-dimensional materials: Synthesis to properties
Boris I Yakobson
Rice University, USA
C
omprehensive tools of materials modelling allow one to
make verifiable predictions of novel physical structures
with specific, often useful or even extraordinary, properties.
Recent examples from our work will be presented. First, briefly
about evolutionary selection growth of monocrystal achieved
for graphene and how it should work particularly efficiently for
other binary compositions of lower symmetry, likeh-BNormetal
dichalcogenides. I will skip all 2D boron, borophene, because it
is given to different Symposium. But will focus instead on MX
2
family, where a combination of DFT and phase-field simulations
proves useful for understanding planar and even non-Euclidean
growth on nonplanar substrates, with intentional defect design
for bringing new functionality. I will also share a few-years long
saga on how we went from defining an efficient electronic
structure descriptor “Elus” to identifying best TMD-candidates
and to experimental verification of their catalytic efficiency.
e:
biy@rice.edu